MMsINC Database Search


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MMsINC code: MMs01892991

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1NC(=O)CNC)CC

InChI:

InChI=1/C15H19N3O3/c1-4-21-15(20)14-13(18-12(19)8-16-3)10-7-9(2)5-6-11(10)17-14/h5-7,16-17H,4,8H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.588 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.97959	SlogP: 1.81092	Reactive groups: 0

Topological Properties
Globularity: 0.0270565	Sterimol/B1: 2.55292	Sterimol/B2: 2.86104	Sterimol/B3: 5.46985
Sterimol/B4: 7.40731	Sterimol/L: 15.1978

Surface and Volume Properties
Accessible surface: 562.247	Positive charged surface: 406.762	Negative charged surface: 151.202	Volume: 280.25
Hydrophobic surface: 423.576	Hydrophilic surface: 138.671

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.